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Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition.

, , , , , , and . Proceedings of the National Academy of Sciences, 107 (12): 5411-5416 (2010)

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A microscopic description of acid-base equilibrium., , and . CoRR, (2019)Stochastic thermostats: comparison of local and global schemes., and . Comput. Phys. Commun., 179 (1-3): 26-29 (2008)Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics., , and . J. Comput. Chem., 30 (11): 1615-1621 (2009)Variational Approach to Enhanced Sampling and Free Energy Calculations, and . Phys. Rev. Lett., 113 (9): 090601 (August 2014)From A to B in free energy space, , and . The Journal of Chemical Physics, 126 (5): 054103 (2007)Characterizing metastable states with the help of machine learning., , , and . CoRR, (2022)Metadynamics, , and . Wiley Interdisciplinary Reviews: Computational Molecular Science, 1 (5): 826--843 (2011)Funnel metadynamics as accurate binding free-energy method, , and . Proceedings of the National academy of Sciences of the United States of America, 110 (16): 6358-6363 (2013)From Metadynamics to Dynamics, and . Phys. Rev. Lett., 111 (23): 230602 (December 2013)Simulating complex systems without adjustable parameters.. Comput. Sci. Eng., 2 (6): 22-27 (2000)